Andrew SID Lang, Jean-Claude Bradley, Matthew J McBride, Anthony J Williams
Description
Dibenzalacetone derivative library based on starting materials in the Bradley lab as on 07/31/2012
Size
325 products from a starting library of 25 aromatic aldehydes found in abundance in the Bradley lab.
Algorithm
Taking the SMILES of two aromatic aldehydes O=R1 and O=R2 (e.g. O=Cc2cc3c(c1c2cccc1)cccc3 and O=Cc1ccc([N+]([O-])=O)cc1), we strip the "O=" prefix and combine the SMILES to form the product O=C(\C=C\R1)\C=C\R2 (e.g. O=C(\C=C\c2cc3c(c1c2cccc1)cccc3)\C=C\c1ccc([N+]([O-])=O)cc1) (combi web services)
A Virtual Library of Dibenzalacetone Derivatives
Researchers
Andrew SID Lang, Jean-Claude Bradley, Matthew J McBride, Anthony J WilliamsDescription
Dibenzalacetone derivative library based on starting materials in the Bradley lab as on 07/31/2012Size
325 products from a starting library of 25 aromatic aldehydes found in abundance in the Bradley lab.Algorithm
Taking the SMILES of two aromatic aldehydes O=R1 and O=R2 (e.g. O=Cc2cc3c(c1c2cccc1)cccc3 and O=Cc1ccc([N+]([O-])=O)cc1), we strip the "O=" prefix and combine the SMILES to form the product O=C(\C=C\R1)\C=C\R2 (e.g. O=C(\C=C\c2cc3c(c1c2cccc1)cccc3)\C=C\c1ccc([N+]([O-])=O)cc1) (combi web services)Input data
starting library of 25 aromatic aldehydesOutput Smiles
Output file of 325 products (.csv)Library with predicted properties (mpC, logS, logP, etc) - still needs predicted tubulin binding affinities and predicted optimal solvent for synthesis.
Docking Runs
Docking library12 against tubulin (D-EXP022)